Li3TiV2O6
Li3TiV2O6 is a semiconducting lithium titanate compound designed for potential use as an anode material in electrochemical energy storage.
About Li3TiV2O6
Li3TiV2O6 is a complex titanate anode material characterized by its semiconducting electronic nature. Its position near the thermodynamic hull suggests it is a viable candidate for synthesis and further experimental investigation in energy storage systems.
As a member of the titanate class, this compound is studied for its potential to facilitate lithium-ion transport. Its structural properties make it an intriguing subject for researchers aiming to optimize anode performance in next-generation electrochemical devices.
Key Properties
Cross-validated computational properties for Li3TiV2O6, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Li3TiV2O6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.37 | 0.0218 | -7.782 | 3.90 |
| Cm (No. 8) | monoclinic | 0.14 | 0.0221 | -7.782 | 3.89 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0282 | -7.776 | 3.91 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.89 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.14 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.07 |
Applications
Where Li3TiV2O6 is used.
Frequently Asked Questions
Common questions about Li3TiV2O6, answered from cross-validated data.
What is Li3TiV2O6?
Li3TiV2O6 is a semiconducting lithium titanate compound designed for potential use as an anode material in electrochemical energy storage.
What is Li3TiV2O6 used for?
What is the band gap of Li3TiV2O6?
Is Li3TiV2O6 a metal, semiconductor, or insulator?
Is Li3TiV2O6 thermodynamically stable?
What is the crystal structure of Li3TiV2O6?
What is the density of Li3TiV2O6?
How many polymorphs of Li3TiV2O6 are known?
What elements does Li3TiV2O6 contain?
Where does the data for Li3TiV2O6 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, Li3TiV2O6 occupies a distinct chemical space compared to more common binary-based structures like Li2TiO3. While many siblings such as Li2TiVO4 are extensively characterized for their redox activity, this compound represents a unique stoichiometry that expands the compositional landscape of vanadium-doped titanate materials.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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